LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# test Vashishta potential for quartz

units		metal
boundary	p p p

variable	ntable index 100000

atom_style	atomic

read_data	data.quartz
  triclinic box = (0 0 0) to (4.9134 4.25513 5.4052) with tilt (-2.4567 0 0)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  9 atoms

replicate       4 4 4
  triclinic box = (0 0 0) to (19.6536 17.0205 21.6208) with tilt (-9.8268 0 0)
  1 by 1 by 1 MPI processor grid
  576 atoms
  Time spent = 0.000264406 secs
velocity	all create 2000.0 277387 mom yes
displace_atoms	all move 0.05 0.9 0.4 units box

pair_style 	vashishta/table ${ntable} 0.2
pair_style 	vashishta/table 100000 0.2
pair_coeff	* *  SiO.1990.vashishta Si O
Reading potential file SiO.1990.vashishta with DATE: 2015-10-14

neighbor	0.3 bin
neigh_modify	delay 10

fix		1 all nve
thermo		10
timestep	0.001

#dump		1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz
#dump_modify	1 element Si O

run		100
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.3
  ghost atom cutoff = 10.3
  binsize = 5.15, bins = 6 4 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair vashishta/table, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.78 | 9.78 | 9.78 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         2000   -5280.8748            0   -5132.2257    -20501.94 
      10    895.65274   -5198.4018            0   -5131.8328     419.5556 
      20    932.93469   -5201.1567            0   -5131.8167    -21407.92 
      30     936.0957   -5201.3996            0   -5131.8246    -32531.15 
      40    930.05185   -5201.0072            0   -5131.8815   -46445.195 
      50     904.6467   -5199.0618            0   -5131.8243   -31402.296 
      60    1005.5353   -5206.5723            0   -5131.8363   -29790.426 
      70    941.02343   -5201.7642            0   -5131.8231   -23046.844 
      80    1020.1046   -5207.6761            0   -5131.8572   -13488.691 
      90    912.75537   -5199.6508            0   -5131.8106    2715.7189 
     100    998.97595   -5206.1006            0   -5131.8521    6024.5628 
Loop time of 0.613275 on 1 procs for 100 steps with 576 atoms

Performance: 14.088 ns/day, 1.704 hours/ns, 163.059 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.52478    | 0.52478    | 0.52478    |   0.0 | 85.57
Neigh   | 0.081344   | 0.081344   | 0.081344   |   0.0 | 13.26
Comm    | 0.0052247  | 0.0052247  | 0.0052247  |   0.0 |  0.85
Output  | 0.00029302 | 0.00029302 | 0.00029302 |   0.0 |  0.05
Modify  | 0.00088763 | 0.00088763 | 0.00088763 |   0.0 |  0.14
Other   |            | 0.0007463  |            |       |  0.12

Nlocal:    576 ave 576 max 576 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4926 ave 4926 max 4926 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  210470 ave 210470 max 210470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 210470
Ave neighs/atom = 365.399
Neighbor list builds = 10
Dangerous builds = 10

Total wall time: 0:00:00
